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Chlorine in PDB 7gmt: Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mat-Pos-90FD5F68-19 (Mpro-P2218)

Enzymatic activity of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mat-Pos-90FD5F68-19 (Mpro-P2218)

All present enzymatic activity of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mat-Pos-90FD5F68-19 (Mpro-P2218):
3.4.22.69;

Protein crystallography data

The structure of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mat-Pos-90FD5F68-19 (Mpro-P2218), PDB code: 7gmt was solved by D.Fearon, A.Aimon, J.C.Aschenbrenner, B.H.Balcomb, F.K.R.Bertram, J.Brandao-Neto, A.Dias, A.Douangamath, L.Dunnett, A.S.Godoy, T.J.Gorrie-Stone, L.Koekemoer, T.Krojer, R.M.Lithgo, P.Lukacik, P.G.Marples, H.Mikolajek, E.Nelson, C.D.Owen, A.J.Powell, V.L.Rangel, R.Skyner, C.M.Strain-Damerell, W.Thompson, C.W.E.Tomlinson, C.Wild, M.A.Walsh, F.Von Delft, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 33.89 / 1.74
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 67.78, 100.12, 104.017, 90, 90, 90
R / Rfree (%) 21.6 / 24.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mat-Pos-90FD5F68-19 (Mpro-P2218) (pdb code 7gmt). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mat-Pos-90FD5F68-19 (Mpro-P2218), PDB code: 7gmt:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 7gmt

Go back to Chlorine Binding Sites List in 7gmt
Chlorine binding site 1 out of 2 in the Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mat-Pos-90FD5F68-19 (Mpro-P2218)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mat-Pos-90FD5F68-19 (Mpro-P2218) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl407

b:28.0
occ:1.00
 NE2 A:GLN110 3.2 29.4 1.0
N A:GLN107 3.2 25.0 1.0
CA A:ILE106 3.7 24.6 1.0
CG A:GLN110 3.8 26.0 1.0
CB A:GLN110 3.8 24.0 1.0
CB A:ILE106 3.9 24.6 1.0
C A:ILE106 3.9 24.7 1.0
CD A:GLN110 4.0 28.9 1.0
CB A:GLN107 4.0 27.9 1.0
CA A:GLN107 4.2 25.9 1.0
CG2 A:ILE106 4.2 24.1 1.0
CG A:GLN107 4.3 33.2 1.0
O A:GLN107 4.5 26.7 1.0
O A:HOH567 4.7 41.4 1.0
O A:ARG105 4.8 26.4 1.0
O A:HOH695 4.8 30.7 1.0
C A:GLN107 4.9 26.6 1.0
N A:ILE106 4.9 24.6 1.0

Chlorine binding site 2 out of 2 in 7gmt

Go back to Chlorine Binding Sites List in 7gmt
Chlorine binding site 2 out of 2 in the Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mat-Pos-90FD5F68-19 (Mpro-P2218)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Group Deposition Sars-Cov-2 Main Protease in Complex with Inhibitors From the Covid Moonshot -- Crystal Structure of Sars-Cov-2 Main Protease in Complex with Mat-Pos-90FD5F68-19 (Mpro-P2218) within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl408

b:38.0
occ:0.74
 CL A:ROZ408 0.0 38.0 0.7
C14 A:ROZ408 1.7 37.2 0.7
C15 A:ROZ408 2.7 36.4 0.7
C13 A:ROZ408 2.7 37.3 0.7
CB A:ASP187 3.4 31.1 1.0
CA A:ASP187 3.5 31.8 1.0
CD2 A:HIS41 3.5 31.4 1.0
SD A:MET165 3.8 41.4 1.0
CB A:MET165 3.9 30.0 1.0
O A:HIS164 3.9 27.9 1.0
CE A:MET49 3.9 52.8 1.0
C A:ASP187 3.9 33.2 1.0
C12 A:ROZ408 4.0 37.1 0.7
C10 A:ROZ408 4.0 35.9 0.7
NE2 A:HIS41 4.1 32.5 1.0
CG A:HIS41 4.1 30.2 1.0
CG A:MET165 4.3 33.6 1.0
N A:ARG188 4.4 34.5 1.0
C A:HIS164 4.4 26.3 1.0
C11 A:ROZ408 4.5 36.6 0.7
CB A:HIS41 4.5 28.0 1.0
O A:ASP187 4.5 33.2 1.0
CB A:HIS164 4.5 22.6 1.0
O A:HOH533 4.6 18.2 1.0
N A:ASP187 4.8 31.9 1.0
O A:VAL186 4.8 32.5 1.0
CA A:MET165 4.8 28.2 1.0
CE1 A:HIS41 4.9 32.6 1.0
N A:MET165 4.9 26.8 1.0
CG A:ASP187 4.9 31.0 1.0
ND1 A:HIS41 4.9 31.9 1.0

Reference:

M.L.Boby, D.Fearon, M.Ferla, M.Filep, L.Koekemoer, M.C.Robinson, The Covid Moonshot Consortium, J.D.Chodera, A.A.Lee, N.London, A.Von Delft, F.Von Delft. Open Science Discovery of Potent Noncovalent Sars-Cov-2 Main Protease Inhibitors Science 2023.
ISSN: ESSN 1095-9203
DOI: 10.1126/SCIENCE.ABO7201
Page generated: Sun Jul 13 01:57:49 2025

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